Correlation and relativistic effects in β-PbO and other lead (II) oxides:: A quantum ab initio explanation of 207Pb NMR and XANES spectra

被引：16

作者：

Dybowski, C ^{[1
]}

Gabuda, SP

Kozlova, SG

Neue, G

Perry, DL

Terskikh, VV

机构：

[1] Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA

[3] Univ Dortmund, Dept Phys Chem, D-44221 Dortmund, Germany

[4] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A OR6, Canada

[5] Inst Inorgan Chem, Novosibirsk 630090, Russia

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2001年 / 157卷 / 01期

关键词：

lead oxides; solid-state NMR; quantum ab initio calculations; relativistic effects;

D O I：

10.1006/jssc.2000.9079

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We examine correlation and relativistic effects on Ph-Ph and Pb-O interactions in beta -PbO with ab initio quantum calculations and Pb-207 NMR chemical-shift-tensor analysis, We find a covalent-like Pb2+-Pb2+ interaction accounts for many facets of the NMR spectroscopy and the X-ray absorption near-edge structure, as well as other spectroscopic properties. This covalent effect arises from the relativistic properties of the 6(P3/2(m=+/-1/2)) and 6(P3/2(m=+/-1/2)) orbitals. The existence of such interactions in lead (II) oxides of her than beta -PbO may explain NMR and optical spectra of these materials as well. (C) 2001 Academic Press.

引用

页码：220 / 224

页数：5

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